2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline

C14H12Cl3N5O3 — CID 3261889

IUPAC2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline
SMILESCCOc1ccccc1NC(=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])n1cncn1
InChIInChI=1S/C14H12Cl3N5O3/c1-2-25-10-6-4-3-5-9(10)20-14(21-8-18-7-19-21)12(22(23)24)11(15)13(16)17/h3-8,20H,2H2,1H3
InChIKeyONMKSIHVAQJEND-UHFFFAOYSA-N
MW404.64 g/mol
LogP4.08
Rot. Bonds7

About 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline

2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline (PubChem CID 3261889) has the molecular formula C14H12Cl3N5O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline.

Molecular Properties

Compound Name2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline
PubChem CID3261889
Molecular FormulaC14H12Cl3N5O3
Molecular Weight404.64 g/mol
Exact Mass403.00
IUPAC Name2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline
SMILESCCOc1ccccc1NC(=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])n1cncn1
InChIInChI=1S/C14H12Cl3N5O3/c1-2-25-10-6-4-3-5-9(10)20-14(21-8-18-7-19-21)12(22(23)24)11(15)13(16)17/h3-8,20H,2H2,1H3
InChIKeyONMKSIHVAQJEND-UHFFFAOYSA-N
XLogP4.08
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole
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CID 90627085
(7R)-N-(2-ethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135554889
N-(2-ethoxyphenyl)-2-(2-hydroxyethylamino)acetamide
CID 82358452
CID 174193763
CID 174193763
6-N-(2-ethoxyphenyl)-2-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095757
N-(2-ethoxyphenyl)-4-formylbenzamide
CID 134025431
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-ethoxyphenyl)benzamide
CID 4865735
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
2-ethoxy-N-(4-nitrophenyl)aniline
CID 4763832

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline?
The IUPAC name of 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline (CID 3261889) is 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline.
What is the SMILES notation for 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline?
The canonical SMILES for 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline is CCOc1ccccc1NC(=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])n1cncn1.
What is the InChIKey of 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline?
The InChIKey is ONMKSIHVAQJEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N5O3/c1-2-25-10-6-4-3-5-9(10)20-14(21-8-18-7-19-21)12(22(23)24)11(15)13(16)17/h3-8,20H,2H2,1H3.
What are the key properties of 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline?
2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline has a molecular weight of 404.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[3,4,4-trichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]aniline is sourced from PubChem (CID 3261889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).